tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate

C16H23NO2 — CID 58293379

IUPACtert-butyl 1-benzyl-3-methylazetidine-2-carboxylate
SMILESCC1CN(Cc2ccccc2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2/c1-12-10-17(11-13-8-6-5-7-9-13)14(12)15(18)19-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3
InChIKeyAAHDLRDOCKVUDL-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate

tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate (PubChem CID 58293379) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-3-methylazetidine-2-carboxylate
PubChem CID58293379
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 1-benzyl-3-methylazetidine-2-carboxylate
SMILESCC1CN(Cc2ccccc2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2/c1-12-10-17(11-13-8-6-5-7-9-13)14(12)15(18)19-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3
InChIKeyAAHDLRDOCKVUDL-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate (CID 58293379) is tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate is CC1CN(Cc2ccccc2)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate?
The InChIKey is AAHDLRDOCKVUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-10-17(11-13-8-6-5-7-9-13)14(12)15(18)19-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3.
What are the key properties of tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate?
tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-3-methylazetidine-2-carboxylate is sourced from PubChem (CID 58293379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).